1-(3-fluoro-4-methoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 286122
• Molecular Formular: C9H13ClFNO
• Molecular Mass: 205.6570232
• Monoisotopic Mass: 205.06696994
• SMILES: c1(cc(ccc1OC)C(N)C)F.Cl
• Canonical SMILES: COc1ccc(cc1F)C(N)C.Cl
• InChI: InChI=1S/C9H12FNO.ClH/c1-6(11)7-3-4-9(12-2)8(10)5-7;/h3-6H,11H2,1-2H3;1H
• InChIKey: IWQJXEXCMWBMQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-methoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3-fluoro-4-methoxyphenyl)ethanamine hydrochloride
• Synonyms: 1-(3-fluoro-4-methoxyphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD21602712
• PubChem SID: 180671653
• PubChem CID: 73994808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4935637
• LogD (pH = 7.4): -0.6082468
• Log P: 1.5006199
• Molar Refractivity: 45.6298 cm^3
• Polarizability: 17.708817 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.405

Product Information

• Purity: 95%